CID 70457077

2-amino-5-chloro-3-methoxybenzonitrile

Structural Information

Molecular Formula
C8H7ClN2O
SMILES
COC1=CC(=CC(=C1N)C#N)Cl
InChI
InChI=1S/C8H7ClN2O/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-3H,11H2,1H3
InChIKey
YRVJFPHUCOEKBZ-UHFFFAOYSA-N
Compound name
2-amino-5-chloro-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

182.02469 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.03197 137.0
[M+Na]+ 205.01391 149.3
[M-H]- 181.01741 140.6
[M+NH4]+ 200.05851 155.9
[M+K]+ 220.98785 145.1
[M+H-H2O]+ 165.02195 126.2
[M+HCOO]- 227.02289 154.6
[M+CH3COO]- 241.03854 195.1
[M+Na-2H]- 202.99936 141.9
[M]+ 182.02414 134.0
[M]- 182.02524 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe